Chlorine in PDB 4g1b: X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole

The structure of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole, PDB code: 4g1b was solved by E.El Hammi, E.Warkentin, U.Demmer, L.Baciou, U.Ermler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 3.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	103.910, 93.830, 111.020, 90.00, 108.22, 90.00
R / Rfree (%)	22.9 / 28

The structure of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole (pdb code 4g1b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole, PDB code: 4g1b:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:83.9 occ:1.00 CL4 A:ECN403 0.0 83.9 1.0 C14 A:ECN403 1.8 48.1 1.0 C5 A:ECN403 2.8 42.5 1.0 C15 A:ECN403 2.8 44.3 1.0 N A:LEU57 2.8 0.2 1.0 C20 A:ECN403 3.0 38.8 1.0 CA A:LEU57 3.2 0.3 1.0 OH A:TYR29 3.4 56.7 1.0 C19 A:ECN403 3.4 35.4 1.0 CB A:LEU57 3.5 0.4 1.0 C A:ALA56 3.6 0.5 1.0 CB A:ALA56 3.8 0.9 1.0 CE2 A:TYR29 3.9 59.2 1.0 CZ A:TYR29 3.9 56.7 1.0 C7 A:ECN403 4.0 34.2 1.0 OG1 A:THR25 4.0 54.3 1.0 C21 A:ECN403 4.1 46.3 1.0 C16 A:ECN403 4.1 38.3 1.0 N1 A:ECN403 4.1 39.0 1.0 O A:ALA56 4.2 0.2 1.0 CA A:ALA56 4.3 0.7 1.0 O20 A:ECN403 4.3 39.2 1.0 C8 A:ECN403 4.5 37.5 1.0 OG1 A:THR60 4.6 83.5 1.0 CB A:THR25 4.6 54.9 1.0 C17 A:ECN403 4.6 42.0 1.0 C A:LEU57 4.7 0.3 1.0 CE2 A:PHE28 4.8 40.8 1.0 CG A:LEU57 4.9 0.3 1.0 CD2 A:PHE28 4.9 44.0 1.0 N A:ALA56 5.0 0.3 1.0

Chlorine binding site 2 out of 12 in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:42.5 occ:1.00 CL2 A:ECN403 0.0 42.5 1.0 C11 A:ECN403 1.7 36.0 1.0 C13 A:ECN403 2.6 39.0 1.0 C9 A:ECN403 2.7 35.1 1.0 CD1 A:ILE129 3.6 39.1 1.0 C2 A:ECN403 3.9 38.4 1.0 C10 A:ECN403 4.0 32.2 1.0 CG2 A:VAL61 4.2 65.8 1.0 CB A:ALA64 4.2 58.7 1.0 CD1 A:TYR126 4.3 32.5 1.0 C1 A:ECN403 4.5 34.9 1.0 O A:THR60 4.5 80.8 1.0 CZ3 A:TRP122 4.6 47.7 1.0 CG2 A:ILE129 4.7 35.0 1.0 CD2 A:LEU102 4.7 35.9 1.0 CG1 A:ILE129 4.8 38.4 1.0 CB A:ILE129 4.8 35.8 1.0 CA A:VAL61 4.8 71.9 1.0 CE1 A:TYR126 5.0 31.2 1.0

Chlorine binding site 3 out of 12 in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:44.0 occ:1.00 CL8 A:ECN403 0.0 44.0 1.0 C16 A:ECN403 1.8 38.3 1.0 CD1 A:LEU57 2.6 0.5 1.0 C17 A:ECN403 2.7 42.0 1.0 C15 A:ECN403 2.7 44.3 1.0 CD2 A:LEU57 3.3 0.5 1.0 CG A:LEU57 3.3 0.3 1.0 CG2 A:ILE24 3.4 51.0 1.0 CD1 A:LEU102 3.4 39.2 1.0 CB A:PHE28 3.6 47.7 1.0 CB A:LEU57 3.9 0.4 1.0 CG A:PHE28 3.9 44.0 1.0 C21 A:ECN403 4.0 46.3 1.0 C14 A:ECN403 4.0 48.1 1.0 CA A:THR25 4.0 55.1 1.0 CD1 A:PHE28 4.1 41.0 1.0 O A:ILE24 4.2 55.5 1.0 N A:THR25 4.3 57.4 1.0 C A:ILE24 4.3 56.8 1.0 CB A:THR25 4.5 54.9 1.0 C5 A:ECN403 4.5 42.5 1.0 CB A:ILE24 4.5 55.6 1.0 CB A:ALA105 4.5 46.8 1.0 CD2 A:PHE28 4.6 44.0 1.0 CA A:LEU102 4.7 38.6 1.0 CG A:LEU102 4.7 37.4 1.0 CB A:LEU102 4.8 36.6 1.0 O A:LEU102 5.0 42.9 1.0 CA A:PHE28 5.0 50.8 1.0 CE1 A:PHE28 5.0 38.2 1.0

Chlorine binding site 4 out of 12 in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:90.9 occ:1.00 CL4 B:ECN403 0.0 90.9 1.0 C14 B:ECN403 1.8 85.7 1.0 C5 B:ECN403 2.8 76.5 1.0 C15 B:ECN403 2.8 81.5 1.0 C20 B:ECN403 3.0 67.7 1.0 OH B:TYR29 3.6 59.7 1.0 C19 B:ECN403 3.8 65.5 1.0 CB B:ALA56 4.0 0.0 1.0 C8 B:ECN403 4.0 83.1 1.0 OG1 B:THR25 4.1 61.6 1.0 O20 B:ECN403 4.1 67.3 1.0 C16 B:ECN403 4.1 80.9 1.0 C21 B:ECN403 4.1 70.4 1.0 NE2 B:GLN53 4.1 0.3 1.0 CE2 B:TYR29 4.2 64.2 1.0 N B:LEU57 4.2 0.5 1.0 C7 B:ECN403 4.2 56.2 1.0 CZ B:TYR29 4.3 61.2 1.0 N1 B:ECN403 4.4 58.7 1.0 CG B:GLN53 4.5 0.2 1.0 CB B:THR25 4.5 61.8 1.0 C17 B:ECN403 4.6 79.2 1.0 CA B:LEU57 4.6 95.4 1.0 C B:ALA56 4.7 0.5 1.0 CB B:LEU57 4.8 90.6 1.0 CD B:GLN53 4.9 0.2 1.0 CA B:ALA56 5.0 0.7 1.0 C1 B:ECN403 5.0 93.1 1.0 C2 B:ECN403 5.0 92.4 1.0

Chlorine binding site 5 out of 12 in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:85.3 occ:1.00 CL2 B:ECN403 0.0 85.3 1.0 C11 B:ECN403 1.8 81.0 1.0 C13 B:ECN403 2.8 81.3 1.0 C9 B:ECN403 2.8 80.9 1.0 CD2 B:LEU102 3.9 56.5 1.0 CG2 B:VAL61 4.0 81.0 1.0 C2 B:ECN403 4.1 92.4 1.0 C10 B:ECN403 4.1 80.8 1.0 CD1 B:TYR126 4.1 54.7 1.0 CD1 B:ILE129 4.2 59.6 1.0 CZ3 B:TRP122 4.5 64.3 1.0 C1 B:ECN403 4.6 93.1 1.0 CE3 B:TRP122 4.7 63.9 1.0 CE1 B:TYR126 4.8 52.7 1.0

Chlorine binding site 6 out of 12 in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:0.0 occ:1.00 CL8 B:ECN403 0.0 0.0 1.0 C16 B:ECN403 1.8 80.9 1.0 C15 B:ECN403 2.7 81.5 1.0 C17 B:ECN403 2.8 79.2 1.0 CD1 B:LEU102 3.5 57.8 1.0 CG2 B:ILE24 3.5 61.3 1.0 CB B:PHE28 3.6 60.6 1.0 CD1 B:LEU57 3.8 85.3 1.0 CG B:PHE28 3.9 57.6 1.0 CA B:THR25 4.0 62.6 1.0 C14 B:ECN403 4.0 85.7 1.0 C21 B:ECN403 4.1 70.4 1.0 CD1 B:PHE28 4.1 55.8 1.0 N B:THR25 4.2 64.5 1.0 O B:ILE24 4.3 64.1 1.0 C B:ILE24 4.3 64.9 1.0 CB B:THR25 4.3 61.8 1.0 C5 B:ECN403 4.5 76.5 1.0 CG B:LEU57 4.6 89.3 1.0 CB B:ILE24 4.6 64.6 1.0 CD2 B:PHE28 4.6 56.9 1.0 CB B:LEU57 4.7 90.6 1.0 CD2 B:LEU57 4.7 89.5 1.0 CG B:LEU102 4.7 57.2 1.0 CB B:ALA105 4.8 66.2 1.0 CA B:LEU102 4.8 59.1 1.0 CB B:LEU102 4.9 56.9 1.0 CE1 B:PHE28 5.0 53.7 1.0

Chlorine binding site 7 out of 12 in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl403 b:0.9 occ:1.00 CL4 C:ECN403 0.0 0.9 1.0 C14 C:ECN403 1.8 97.1 1.0 C5 C:ECN403 2.7 88.4 1.0 C15 C:ECN403 2.9 90.7 1.0 C20 C:ECN403 2.9 86.7 1.0 NE2 C:GLN53 3.0 0.9 1.0 C19 C:ECN403 3.5 79.0 1.0 C7 C:ECN403 3.6 63.2 1.0 N1 C:ECN403 3.8 67.8 1.0 C21 C:ECN403 4.0 85.3 1.0 OG1 C:THR60 4.1 85.1 1.0 C10 C:ECN403 4.1 0.4 1.0 O20 C:ECN403 4.1 0.3 1.0 C16 C:ECN403 4.2 92.9 1.0 CD C:GLN53 4.2 0.6 1.0 N C:LEU57 4.3 0.9 1.0 OH C:TYR29 4.5 63.9 1.0 CA C:LEU57 4.5 96.7 1.0 C8 C:ECN403 4.6 0.7 1.0 C17 C:ECN403 4.6 87.4 1.0 C6 C:ECN403 4.7 54.3 1.0 CB C:ALA56 4.7 0.1 1.0 C1 C:ECN403 4.8 0.7 1.0 C3 C:ECN403 4.8 67.6 1.0 CG C:GLN53 4.8 0.3 1.0 C9 C:ECN403 5.0 0.3 1.0

Chlorine binding site 8 out of 12 in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl403 b:0.1 occ:1.00 CL2 C:ECN403 0.0 0.1 1.0 C11 C:ECN403 1.8 0.7 1.0 CG2 C:VAL61 2.7 91.2 1.0 C9 C:ECN403 2.8 0.3 1.0 C13 C:ECN403 2.8 0.7 1.0 CA C:VAL61 2.9 92.3 1.0 O C:THR60 2.9 86.5 1.0 N C:VAL61 3.2 92.6 1.0 C C:THR60 3.3 88.2 1.0 CB C:VAL61 3.3 93.8 1.0 CB C:ALA64 4.0 78.2 1.0 C10 C:ECN403 4.1 0.4 1.0 C C:VAL61 4.1 95.4 1.0 C2 C:ECN403 4.1 0.1 1.0 O C:VAL61 4.3 96.6 1.0 CZ3 C:TRP122 4.4 65.4 1.0 CD1 C:ILE129 4.6 64.4 1.0 CA C:THR60 4.6 88.4 1.0 C1 C:ECN403 4.6 0.7 1.0 CG1 C:VAL61 4.6 94.3 1.0 CB C:THR60 4.6 84.3 1.0 O C:LEU57 4.8 92.0 1.0

Chlorine binding site 9 out of 12 in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl403 b:84.7 occ:1.00 CL8 C:ECN403 0.0 84.7 1.0 C16 C:ECN403 1.8 92.9 1.0 C17 C:ECN403 2.7 87.4 1.0 C15 C:ECN403 2.9 90.7 1.0 CD1 C:LEU57 3.2 93.2 1.0 CA C:THR25 3.4 74.8 1.0 CB C:THR25 3.5 74.9 1.0 CG2 C:ILE24 3.6 71.2 1.0 CB C:LEU57 3.6 97.6 1.0 CG C:LEU57 3.7 98.7 1.0 N C:THR25 3.7 76.9 1.0 CD2 C:LEU57 3.8 0.9 1.0 C21 C:ECN403 4.0 85.3 1.0 CB C:PHE28 4.0 64.2 1.0 C C:ILE24 4.1 76.0 1.0 CD1 C:LEU102 4.1 62.0 1.0 C14 C:ECN403 4.1 97.1 1.0 O C:ILE24 4.3 74.8 1.0 CG C:PHE28 4.4 60.9 1.0 OG1 C:THR25 4.4 75.8 1.0 CB C:ILE24 4.4 75.5 1.0 CG2 C:THR25 4.5 79.0 1.0 C5 C:ECN403 4.6 88.4 1.0 C C:THR25 4.7 76.2 1.0 CD1 C:PHE28 4.8 59.1 1.0 CD2 C:PHE28 4.8 60.5 1.0 CA C:LEU57 4.9 96.7 1.0 CA C:ILE24 4.9 78.0 1.0 O C:THR25 5.0 74.1 1.0

Chlorine binding site 10 out of 12 in the X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of X-Ray Structure of Yeast Flavohemoglobin in Complex with Econazole within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl403 b:94.6 occ:1.00 CL4 D:ECN403 0.0 94.6 1.0 C14 D:ECN403 1.8 77.6 1.0 C5 D:ECN403 2.8 79.0 1.0 C15 D:ECN403 2.8 76.8 1.0 C20 D:ECN403 2.9 80.3 1.0 OH D:TYR29 3.4 55.2 1.0 C19 D:ECN403 3.5 77.7 1.0 C7 D:ECN403 3.7 58.6 1.0 CZ D:TYR29 4.0 56.3 1.0 CE2 D:TYR29 4.0 59.1 1.0 N1 D:ECN403 4.0 59.7 1.0 C21 D:ECN403 4.1 70.4 1.0 C16 D:ECN403 4.1 89.7 1.0 CB D:ALA56 4.1 0.2 1.0 CG D:GLN53 4.1 0.6 1.0 O20 D:ECN403 4.2 81.8 1.0 OG1 D:THR25 4.2 63.5 1.0 C8 D:ECN403 4.3 94.7 1.0 NE2 D:GLN53 4.4 0.9 1.0 O D:GLN53 4.4 0.4 1.0 C17 D:ECN403 4.6 88.3 1.0 N D:LEU57 4.6 0.2 1.0 CB D:THR25 4.7 65.2 1.0 CD D:GLN53 4.8 0.7 1.0 C6 D:ECN403 5.0 52.1 1.0

E.El Hammi, E.Warkentin, U.Demmer, N.M.Marzouki, U.Ermler, L.Baciou. Active Site Analysis of Yeast Flavohemoglobin Based on Its Structure with A Small Ligand or Econazole. Febs J. V. 279 4565 2012.
ISSN: ISSN 1742-464X
PubMed: 23095020
DOI: 10.1111/FEBS.12043